6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one

C9H10F3NO — CID 123516867

IUPAC6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one
SMILESO=C1CC2CCNC2C=C1C(F)(F)F
InChIInChI=1S/C9H10F3NO/c10-9(11,12)6-4-7-5(1-2-13-7)3-8(6)14/h4-5,7,13H,1-3H2
InChIKeyGUOJEEHVPOQIEE-UHFFFAOYSA-N
MW205.18 g/mol
LogP1.43
Rot. Bonds

About 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one

6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one (PubChem CID 123516867) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one
PubChem CID123516867
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one
SMILESO=C1CC2CCNC2C=C1C(F)(F)F
InChIInChI=1S/C9H10F3NO/c10-9(11,12)6-4-7-5(1-2-13-7)3-8(6)14/h4-5,7,13H,1-3H2
InChIKeyGUOJEEHVPOQIEE-UHFFFAOYSA-N
XLogP1.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one?
The IUPAC name of 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one (CID 123516867) is 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one.
What is the SMILES notation for 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one?
The canonical SMILES for 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one is O=C1CC2CCNC2C=C1C(F)(F)F.
What is the InChIKey of 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one?
The InChIKey is GUOJEEHVPOQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c10-9(11,12)6-4-7-5(1-2-13-7)3-8(6)14/h4-5,7,13H,1-3H2.
What are the key properties of 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one?
6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one has a molecular weight of 205.18 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-1,2,3,3a,4,7a-hexahydroindol-5-one is sourced from PubChem (CID 123516867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).